Yes, gladly. This is one of the submitted NWChem input files:
Example 1
echo
start Iso1_Cd1Se2
memory total 8000 mb
charge 1
#Iso1_Cd1Se2_2_B3LYP_cc-pVTZ-PP
geometry units angstrom noautoz noautosym
Cd 0.082077410000 1.420620500000 -1.402792040000
Se 0.413989940000 -0.953124550000 -0.044427640000
Se -0.531980300000 -0.924193230000 1.918203620000
end
# cc-pVTZ-PP EMSL Basis Set Exchange Library 12/31/17 9:22 AM
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
BASIS "ao basis" PRINT
#BASIS SET: (10s,11p,9d,1f) -> [5s,4p,3d,1f]
Se S
8991.8000000 0.0004210 -0.0001650
1355.2000000 0.0029330 -0.0011040
303.4980000 0.0098700 -0.0040150
44.3870000 0.0808600 -0.0276280
17.1581000 -0.3914900 0.1415820
3.5026200 0.6863270 -0.3316090
1.6158300 0.4855820 -0.3848760
Se S
0.5046210 1.0000000
Se S
0.2407280 1.0000000
Se S
0.1025980 1.0000000
Se P
491.8970000 0.0003680 -0.0001150
89.2328000 0.0048720 -0.0011020
25.5069000 -0.0885470 0.0230250
6.6999200 0.3466370 -0.1044220
3.1877200 0.5068780 -0.1640980
1.4838500 0.2515060 -0.0724090
0.5621350 0.0219950 0.3278190
0.2210550 -0.0012350 0.5611980
0.0822520 0.0006100 0.2784910
Se P
0.6364000 1.0000000
Se P
0.0978000 1.0000000
Se D
301.8680000 0.0016370
92.1254000 0.0169670
37.9081000 0.0741760
16.4171000 0.1894830
7.4149600 0.3234940
3.3373800 0.3715420
1.4643800 0.2597780
Se D
0.5825160 1.0000000
Se D
0.2162000 1.0000000
Se F
0.4696000 1.0000000
#BASIS SET: (10s,9p,8d,2f,1g) -> [5s,5p,4d,2f,1g]
Cd S
257.4970000 0.0007680 -0.0002310 0.0004270 0.0014390
21.3546000 -0.0781940 0.0222790 -0.0241760 -0.1719290
13.4806000 0.4609280 -0.1382050 0.2190290 0.9499110
8.4865100 -0.5362100 0.1777840 -0.1984150 -1.5172470
5.3255100 -0.4008230 0.1056950 -0.5647670 0.1055120
1.6268600 0.8553620 -0.3259540 1.8215160 3.3939830
0.7404690 0.4898680 -0.2993250 -0.8098690 -4.0474090
0.1809330 0.0220290 0.2821000 -1.9098510 2.4869710
0.0850960 -0.0083600 0.6020440 1.4360880 -0.5824690
Cd S
0.0363840 1.0000000
Cd P
243.1650000 0.0001130 -0.0000370 -0.0000610 -0.0000860
13.9588000 0.0696720 -0.0165070 -0.0330520 -0.0719040
8.3100100 -0.2536750 0.0636620 0.1255300 0.2712270
2.2020000 0.4824920 -0.1465210 -0.3052730 -0.9039590
1.1007200 0.4845500 -0.1561870 -0.3223690 -0.2760210
0.5359750 0.1796400 -0.0273550 0.1819080 1.4946140
0.2136540 0.0152290 0.3226010 0.6863790 -0.2070140
0.0854690 -0.0001880 0.5566980 0.3216860 -0.7304040
Cd P
0.0338230 1.0000000
Cd D
86.0666000 0.0004430 0.0006330 -0.0003260
22.6386000 0.0050060 0.0073050 -0.0146770
12.1384000 -0.0160770 -0.0238720 0.0459900
3.4408100 0.1771520 0.3340440 -0.6525580
1.7176100 0.3666560 0.5448850 -0.2130730
0.8148490 0.3772260 -0.1745820 1.1468110
0.3660070 0.2339200 -0.6047310 -0.2158710
Cd D
0.1502820 1.0000000
Cd F
2.9086000 1.0000000
Cd F
0.8508000 1.0000000
Cd G
1.8019000 1.0000000
END
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
ECP
Se nelec 10
Se ul
2 1.0000000 0.0000000
Se S
2 30.0469900 370.1228880
2 6.9186880 10.4561680
Se P
2 45.7730140 99.1350590
2 45.2946420 198.2924830
2 20.7396480 28.3387470
2 20.0286010 56.7497470
Se D
2 50.9417680 -18.5265560
2 49.5947400 -28.3349210
2 16.3235220 -0.6960890
2 14.4651960 -1.1678910
2 3.7753300 0.0414430
2 3.5019530 0.2355830
Se F
2 11.9508670 -0.7662620
2 17.8107800 -2.1027420
Cd nelec 28
Cd ul
2 1.0000000 0.0000000
Cd S
2 13.3551760 270.0394480
2 7.3083780 38.8777660
Cd P
2 12.6597280 64.6074700
2 12.2896390 129.2194450
2 6.7861760 10.6225580
2 6.4007430 21.2650460
Cd D
2 11.1617220 31.6639650
2 11.2196150 47.4892160
2 4.5377330 5.1862000
2 4.3357270 7.5660630
Cd F
2 11.4789860 -12.6327850
2 11.4870270 -16.7601710
END
#B3LYP
dft
xc b3lyp
direct
grid xfine
mult 2
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
iterations 3000
noio
end
driver
xyz Iso1_Cd1Se2
trust 0.3
tight
maxiter 200
end
set lindep:tol 1.0d-7
set int:txs:limxmem 28307786
set dft:diisreset 25
task dft optimize
task dft frequencies
The resulting frequencies are:
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -272.983 || 0.000572 0.013 0.557 2.255
2 -136.209 || 0.002082 0.048 2.030 8.214
3 -0.000 || 0.000871 0.020 0.849 3.434
4 -0.000 || 0.001649 0.038 1.608 6.505
5 -0.000 || 0.003059 0.071 2.982 12.067
6 0.000 || 0.001711 0.039 1.668 6.751
7 0.000 || 0.003323 0.077 3.239 13.107
8 0.000 || 0.001331 0.031 1.297 5.249
9 161.271 || 0.008218 0.190 8.011 32.417
----------------------------------------------------------------------------
If I only switch the task dft frequencies to task dft frequencies numerical than all frequencies are positve:
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000617 0.014 0.602 2.471
2 0.000 || 0.004188 0.097 4.083 16.771
3 0.000 || 0.002311 0.053 2.253 9.255
4 0.000 || 0.002829 0.065 2.758 11.329
5 0.000 || 0.000959 0.022 0.935 3.839
6 0.000 || 0.002369 0.055 2.310 9.488
7 69.530 || 0.000462 0.011 0.451 1.851
8 134.561 || 0.001121 0.026 1.093 4.488
9 368.364 || 0.007618 0.176 7.426 30.507
----------------------------------------------------------------------------
Example 2:
The following input file produces an even more strange result, because after geometry optimisation one obtains only negative frequencies:
echo
start Iso1_Se4
memory total 8000 mb
charge 1
#Iso1_Se4_2_PBE0_cc-pVTZ-PP
geometry units angstrom noautoz noautosym
Se -0.473825546110 1.717840275589 1.028941993772
Se 0.000485660781 -0.845265976921 -1.029893516657
Se 1.180466149055 -1.332002348834 1.032100843165
Se -0.707214508724 0.459516226371 -1.031237602320
end
# cc-pVTZ-PP EMSL Basis Set Exchange Library 12/31/17 9:21 AM
# Elements References
# -------- ----------
# Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
# Se-Kr, Te-Xe, Po-Rn : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
# M. Dolg, J. Chem. Phys. 119, 11113 (2003).
# Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
BASIS "ao basis" PRINT
#BASIS SET: (10s,11p,9d,1f) -> [5s,4p,3d,1f]
Se S
8991.8000000 0.0004210 -0.0001650
1355.2000000 0.0029330 -0.0011040
303.4980000 0.0098700 -0.0040150
44.3870000 0.0808600 -0.0276280
17.1581000 -0.3914900 0.1415820
3.5026200 0.6863270 -0.3316090
1.6158300 0.4855820 -0.3848760
Se S
0.5046210 1.0000000
Se S
0.2407280 1.0000000
Se S
0.1025980 1.0000000
Se P
491.8970000 0.0003680 -0.0001150
89.2328000 0.0048720 -0.0011020
25.5069000 -0.0885470 0.0230250
6.6999200 0.3466370 -0.1044220
3.1877200 0.5068780 -0.1640980
1.4838500 0.2515060 -0.0724090
0.5621350 0.0219950 0.3278190
0.2210550 -0.0012350 0.5611980
0.0822520 0.0006100 0.2784910
Se P
0.6364000 1.0000000
Se P
0.0978000 1.0000000
Se D
301.8680000 0.0016370
92.1254000 0.0169670
37.9081000 0.0741760
16.4171000 0.1894830
7.4149600 0.3234940
3.3373800 0.3715420
1.4643800 0.2597780
Se D
0.5825160 1.0000000
Se D
0.2162000 1.0000000
Se F
0.4696000 1.0000000
END
# ELEMENTS REFERENCES
# --------- ----------
# O: B. Metz and H. Stoll, private communication (KAP)
# Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
# Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
# Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
# Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
# Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
# I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
# Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
#
ECP
Se nelec 10
Se ul
2 1.0000000 0.0000000
Se S
2 30.0469900 370.1228880
2 6.9186880 10.4561680
Se P
2 45.7730140 99.1350590
2 45.2946420 198.2924830
2 20.7396480 28.3387470
2 20.0286010 56.7497470
Se D
2 50.9417680 -18.5265560
2 49.5947400 -28.3349210
2 16.3235220 -0.6960890
2 14.4651960 -1.1678910
2 3.7753300 0.0414430
2 3.5019530 0.2355830
Se F
2 11.9508670 -0.7662620
2 17.8107800 -2.1027420
END
#PBE0
dft
xc pbe0
direct
grid xfine
mult 2
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
iterations 3000
noio
end
driver
xyz Iso1_Se4
trust 0.3
tight
maxiter 300
end
set lindep:tol 1.0d-7
set int:txs:limxmem 28307786
set dft:diisreset 25
task dft optimize
task dft frequencies
The output frequencies are:
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -472.151 || 0.006800 0.157 6.629 37.931
2 -460.248 || 0.000000 0.000 0.000 0.000
3 -448.696 || 0.000000 0.000 0.000 0.000
4 -401.204 || 0.000000 0.000 0.000 0.000
5 -343.142 || 0.005197 0.120 5.066 28.986
6 -289.069 || 0.000000 0.000 0.000 0.000
7 -0.000 || 0.002430 0.056 2.369 13.557
8 -0.000 || 0.000273 0.006 0.266 1.520
9 -0.000 || 0.002348 0.054 2.289 13.099
10 -0.000 || 0.000810 0.019 0.789 4.516
11 -0.000 || 0.001915 0.044 1.867 10.681
12 0.000 || 0.001741 0.040 1.697 9.710
----------------------------------------------------------------------------
Again by performing a numerical frequency analysis, all frequencies are positive, which I would expect after a geometry optimisation.
Thank you in advance
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